| SpectraBase Spectrum ID |
DutytE1LOue |
| Name |
PS 16:0_18:1;2O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylserine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
793.510513877 u |
| Formula |
C40H76NO12P |
| InChI |
InChI=1S/C40H76NO12P/c1-3-5-7-8-9-10-11-12-13-14-18-21-25-29-38(44)50-31-34(32-51-54(48,49)52-33-35(41)40(46)47)53-39(45)30-26-22-19-16-15-17-20-24-28-37(43)36(42)27-23-6-4-2/h20,24,34-37,42-43H,3-19,21-23,25-33,41H2,1-2H3,(H,46,47)(H,48,49)/b24-20- |
| InChIKey |
KBQHVIOQOOJQTC-GFMRDNFCNA-N |
| Ion Polarity |
N |
| Literature Reference |
Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI |
https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion |
[M-H]- |
| SMILES |
CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCC\C=C/CC(O)C(O)CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
